5-methyl-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 649281
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(N2CCN(C(=O)C3OCCC3)CC2)ncc(c1N)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(c(n1)N)C)C1CCCO1
• InChI: InChI=1S/C14H21N5O2/c1-10-9-16-14(17-12(10)15)19-6-4-18(5-7-19)13(20)11-3-2-8-21-11/h9,11H,2-8H2,1H3,(H2,15,16,17)
• InChIKey: NAZCMQGWBDVJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyrimidin-4-amine
• 别名: 5-methyl-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.929197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52472425
• LogD (pH = 7.4): 0.515289
• Log P: 0.6331644
• 摩尔折射率: 81.213 cm^3
• 极化性: 29.648623 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.44
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 2